4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase ID: 489287
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C21H21FN4O/c1-15-4-2-7-19(10-15)26-13-17(12-25-9-8-23-20(27)14-25)21(24-26)16-5-3-6-18(22)11-16/h2-7,10-11,13H,8-9,12,14H2,1H3,(H,23,27)
• InChIKey: PLUGWLOHQWMOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-2-one
• Synonyms: 4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.494282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8006065
• LogD (pH = 7.4): 3.3962235
• Log P: 3.4128518
• Molar Refractivity: 103.8187 cm^3
• Polarizability: 40.98683 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.07
• LOG S: -3.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4